Molecular Simulation on the Thermal Destruction Process of Zeolites

概要

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The thermal destruction process of various zeolites, such as MFI type silicalite, FAU type silicalite, CuZSM-5 and AlPO4-5, depending on the change of temperature was investigated by means of the molecular dynamics (MD) method and computer graphic technique. From the result of MD simulation, the mobilities of Si and O atoms in the framework of MFI type silicalite were found to increase with an increase of temper ature. Finally the framework was destroyed and transformed to an amorphous phase. The destruction process of FAU type silicalite was also investigated. It was found that the heat-resistance of FAU type silicalite is inferior to that of MFI type silicalite. CuZSM-5 was employed in order to investigate the role of ion-exchange cation in the thermal destruction process of zeolite. The framework destruction may proceed mainly through dealumination caused by Cu+ ion access. The framework destruction process of AlPO4-5 was also found to proceed by repeating cleavage and regeneration of Al-O bond in the framework, whose binding energy was weaker than that of the P-O bond.
マテリアルライフ学会の論文